Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1112851-50-9 / 5,6-dimethoxypyridine-2-carbonitrile
5,6-Dimethoxypicolinonitrile | 5,6-dimethoxypyridine-2-carbonitrile | MFCD11857661
Basic Information
CAS
1112851-50-9
Multi CAS
No
Molecular Formula
C8H8N2O2
Molecular Weight
164.160000
Exact Mass
164.058578
SMILES
COC1=C(N=C(C=C1)C#N)OC
InChI
InChI=1S/C8H8N2O2/c1-11-7-4-3-6(5-9)10-8(7)12-2/h3-4H,1-2H3
InChIKey
AORRFAWKKJICET-UHFFFAOYSA-N
Synonyms
5,6-Dimethoxypicolinonitrile
5,6-dimethoxypyridine-2-carbonitrile
MFCD11857661
6-CYANO-2,3-DIMETHOXY-PYRIDINE
SCHEMBL452416
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
42.06
TPSA
55.14
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
1.2
Consensus LogP
1.01
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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